Compound Detail

CHEMBL568417

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O=C(O)c1cc2cc(CO)ccc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568417
Phase	Preclinical
Structure Type	MOL
InChI Key	AESUZZDVQZTHIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

220.2

MW (Da)

0.98

ALogP

HBA

HBD

87.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	5.51	5.51	3100.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.42	5.42	3800.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.42	5.42	3800.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.29	5.29	5100.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.21	5.21	6200.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.07	5.07	8600.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.04	5.04	9200.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.01	5.01	9800.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	4.5	4.5	31400.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.5	4.5	31300.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	4.37	4.37	43100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Ki	=	3100.0	nM	5.51	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 14	Ki	=	3800.0	nM	5.42	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	3800.0	nM	5.42	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	5100.0	nM	5.29	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	6200.0	nM	5.21	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	8600.0	nM	5.07	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	8600.0	nM	5.07	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	9200.0	nM	5.04	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	9800.0	nM	5.01	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	31400.0	nM	4.5	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	31300.0	nM	4.5	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	43100.0	nM	4.37	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821

PubMed	DOI	Target Context	# Activities
19911821	10.1021/jm901287j	Carbonic anhydrase 9	1
19911821	10.1021/jm901287j	Carbonic anhydrase 12	1
19911821	10.1021/jm901287j	Carbonic anhydrase 13	1
19911821	10.1021/jm901287j	Carbonic anhydrase 14	1
19911821	10.1021/jm901287j	Carbonic anhydrase 15	1
19911821	10.1021/jm901287j	Carbonic anhydrase 7	1
19911821	10.1021/jm901287j	Carbonic anhydrase 6	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5B, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5A, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 4	1
19911821	10.1021/jm901287j	Carbonic anhydrase 3	1
19911821	10.1021/jm901287j	Carbonic anhydrase 2	1
19911821	10.1021/jm901287j	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine